5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile

C18H2F4N6 — CID 176690105

IUPAC5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile
SMILESN#CC(c1c(F)c(F)nc(F)c1F)=c1cc(C#N)c(=C(C#N)C#N)c(C#N)c1
InChIInChI=1S/C18H2F4N6/c19-15-14(16(20)18(22)28-17(15)21)12(7-27)8-1-9(3-23)13(10(2-8)4-24)11(5-25)6-26/h1-2H
InChIKeyHGAITFWTHCQBGB-UHFFFAOYSA-N
MW378.25 g/mol
LogP1.30
Rot. Bonds1

About 5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile

5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile (PubChem CID 176690105) has the molecular formula C18H2F4N6 and a molecular weight of 378.25 g/mol. Its IUPAC name is 5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile
PubChem CID176690105
Molecular FormulaC18H2F4N6
Molecular Weight378.25 g/mol
Exact Mass378.03
IUPAC Name5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile
SMILESN#CC(c1c(F)c(F)nc(F)c1F)=c1cc(C#N)c(=C(C#N)C#N)c(C#N)c1
InChIInChI=1S/C18H2F4N6/c19-15-14(16(20)18(22)28-17(15)21)12(7-27)8-1-9(3-23)13(10(2-8)4-24)11(5-25)6-26/h1-2H
InChIKeyHGAITFWTHCQBGB-UHFFFAOYSA-N
XLogP1.30
TPSA131.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 176690070
4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690037
(3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile
CID 176690096
(3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176689872
4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile
CID 176690148
2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176690084
4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690036
(2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 168854519
4-[cyano-[3,5-dicyano-4-[cyano-[2,4-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690200
2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 174091113
(3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 169121747
2-[(4Z)-5-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3-fluoro-2-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176690089

Frequently Asked Questions

What is the IUPAC name of 5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile?
The IUPAC name of 5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile (CID 176690105) is 5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile?
The canonical SMILES for 5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile is N#CC(c1c(F)c(F)nc(F)c1F)=c1cc(C#N)c(=C(C#N)C#N)c(C#N)c1.
What is the InChIKey of 5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile?
The InChIKey is HGAITFWTHCQBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H2F4N6/c19-15-14(16(20)18(22)28-17(15)21)12(7-27)8-1-9(3-23)13(10(2-8)4-24)11(5-25)6-26/h1-2H.
What are the key properties of 5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile?
5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile has a molecular weight of 378.25 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile is sourced from PubChem (CID 176690105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).